Geometry & MOs

Info

ID:	431923
PubChem CID:	135172050
Reduced:	PN2O6C27H35 (1)
Stoich.:	AB2C6D27E35 (1)
Weight, g/mol:	511.187223
ΔH_f, kcal/mol:	-291.24
Dipole, Da:	8.39
IP(EA), eV:	-8.28(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[3-acetyl-5-diethoxyphosphoryl-6-(2-pyrimidin-5-ylethynyl)indol-1-yl]acetate

Drug info:

PubChemData

Smile

CCOP(=O)(C1=C(C=C2C(=C1)C(=CN2CC(=O)OC(C)(C)C)C(=O)C)NCC3=CC=CC=C3)OCC

DOS

IR

Vibrations